Structure of PDB 1r37 Chain B Binding Site BS03

Receptor Information

>1r37 Chain B (length=347) Species: 2287 (Saccharolobus solfataricus)

MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFG
NLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGN
CYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAA
PLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATII
GVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNS
EKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQS
DFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP

Ligand information

• Ligand ID: NAD
• InChI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 1r37 Chain B Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1r37 Crystal structure of a ternary complex of the alcohol dehydrogenase from Sulfolobus solfataricus
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): C38 H39 S40 H43 C154 T158 G178 G181 G182 L183 D203 V204 R205 L247 N248 V270 G271 L272 F273 L295 V296 L334 F337
• Binding residue (residue number reindexed from 1): C38 H39 S40 H43 C154 T158 G178 G181 G182 L183 D203 V204 R205 L247 N248 V270 G271 L272 F273 L295 V296 L334 F337
• Annotation score: 4
• Binding affinity: MOAD: Kd=0.66uM

Enzymatic activity

• Catalytic site (original residue number in PDB): C38 H39 S40 H43 H68 E69 E98 C101 C104 C112 R116 C154 T158 R342
• Catalytic site (residue number reindexed from 1): C38 H39 S40 H43 H68 E69 E98 C101 C104 C112 R116 C154 T158 R342
• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0004022 alcohol dehydrogenase (NAD+) activity
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1r37, PDBe:1r37, PDBj:1r37
• PDBsum: 1r37
• PubMed: 14661950
• UniProt: P39462|ADH_SACS2 NAD-dependent alcohol dehydrogenase (Gene Name=adh)